GENERAL INFO

Title: 02_HFIP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120437
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C3H2F6O
Calculation type: Geometry optimization Minimum
Method(s): B3LYP AsymmetricIEFPCM - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -789.799858115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2052 1.5977 -2.5471 3.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2513 -49.7706 -50.3703 3.2762 -0.6727 -3.2713

JOB |

Energies

Energy Value Units
SCF Done: -789.799858115 Eh
Zero-point correction 0.061873 Eh
Thermal correction to Energy 0.071117 Eh
Thermal correction to Enthalpy 0.072062 Eh
Thermal correction to Gibbs Free Energy 0.026737 Eh
Sum of electronic and zero-point Energies -789.737985 Eh
Sum of electronic and thermal Energies -789.728741 Eh
Sum of electronic and thermal Enthalpies -789.727797 Eh
Sum of electronic and thermal Free Energies -789.773121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2052 1.5977 -2.5471 3.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2513 -49.7706 -50.3703 3.2762 -0.6727 -3.2713

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